Project name: Ttt [mutate: VE103H]

Chain sequence(s)	H: SEVQLVESGGGLVQPGGSLRLSCAASGFNVYYSSIHWVRQAPGKGLEWVASIYSYYGYTSYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCARNVGYGMDYWGQGTLVTVSSASTKGPSVFPLAPAATAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTYICNVNHKPSNTKVDKKVE; L: SDIQMTQSPSSLSASVGDRVTITCRASQSVSSAVAWYQQKPGKAPKLLIYSASSLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQYIYGLITFGQGTKVEIKRTVAAPSVFIFPPSAKSGTASVVCLLNNFYPREAKVQWAAASQESVTEQDSKDSTYSLSSTLTLYEKHKVYACEVTHQGLSSPVTK
Selected Chain(s)	H,L
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VE103H
Energy difference between WT (input) and mutated protein (by FoldX)	0.33941 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:01:15)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:19)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:36)

• Minimal score value: -3.2163
• Maximal score value: 2.2657
• Average score: -0.554
• Total score value: -223.2808

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan3D score	mutation
3	S	H	-1.1950
4	E	H	-2.0192
5	V	H	-1.0005
6	Q	H	-0.8048
7	L	H	0.0000
8	V	H	0.6785
9	E	H	0.0000
10	S	H	-0.4355
11	G	H	-0.6896
12	G	H	-0.3518
13	G	H	-0.0006
14	L	H	0.0326
15	V	H	0.0000
16	Q	H	-1.6641
17	P	H	-1.9373
18	G	H	-1.6748
19	G	H	-1.3370
20	S	H	-1.3039
21	L	H	-1.0293
22	R	H	-1.6271
23	L	H	0.0000
24	S	H	-0.3575
25	C	H	0.0000
26	A	H	-0.1486
27	A	H	-0.3286
28	S	H	-0.6749
29	G	H	-1.0912
30	F	H	-0.4304
31	N	H	-0.4091
32	V	H	0.0000
33	Y	H	1.0748
34	Y	H	1.4768
35	S	H	0.0000
36	S	H	0.0000
37	I	H	0.0000
38	H	H	0.0000
39	W	H	0.0000
40	V	H	0.0000
41	R	H	0.0000
42	Q	H	-0.7844
43	A	H	-1.1508
44	P	H	-0.9350
45	G	H	-1.4874
46	K	H	-2.3575
47	G	H	-1.6206
48	L	H	0.0000
49	E	H	-1.1930
50	W	H	0.0000
51	V	H	0.0000
52	A	H	0.0000
53	S	H	0.0000
54	I	H	0.0000
55	Y	H	1.1444
56	S	H	1.3082
57	Y	H	2.2657
58	Y	H	2.1093
59	G	H	0.9396
60	Y	H	1.1504
61	T	H	0.4934
62	S	H	0.0000
63	Y	H	-0.8481
64	A	H	-1.3817
65	D	H	-2.4889
66	S	H	-1.7808
67	V	H	0.0000
68	K	H	-2.4763
69	G	H	-1.8329
70	R	H	-1.8198
71	F	H	0.0000
72	T	H	-0.9431
73	I	H	0.0000
74	S	H	-0.2834
75	A	H	-0.5300
76	D	H	-1.3695
77	T	H	-0.8523
78	S	H	-1.3648
79	K	H	-2.2150
80	N	H	-1.4465
81	T	H	0.0000
82	A	H	0.0000
83	Y	H	0.0000
84	L	H	0.0000
85	Q	H	-1.2770
86	M	H	0.0000
87	N	H	-2.1618
88	S	H	-1.7136
89	L	H	0.0000
90	R	H	-2.9868
91	A	H	-2.0426
92	E	H	-2.4741
93	D	H	0.0000
94	T	H	-0.8138
95	A	H	0.0000
96	V	H	0.2383
97	Y	H	0.0000
98	Y	H	0.0000
99	C	H	0.0000
100	A	H	0.0000
101	R	H	0.0000
102	N	H	-0.5826
103	E	H	-1.0737	mutated: VE103H
104	G	H	-0.6081
105	Y	H	0.4599
106	G	H	0.0000
107	M	H	0.0000
108	D	H	-0.1103
109	Y	H	-0.0510
110	W	H	-0.2230
111	G	H	0.0000
112	Q	H	-1.3290
113	G	H	-0.6194
114	T	H	-0.0518
115	L	H	0.3019
116	V	H	0.0000
117	T	H	0.0000
118	V	H	0.0000
119	S	H	-1.0348
120	S	H	-0.6327
121	A	H	-0.4949
122	S	H	-0.6713
123	T	H	-0.9032
124	K	H	-1.6376
125	G	H	-1.6512
126	P	H	-0.7189
127	S	H	-0.2191
128	V	H	0.0000
129	F	H	-0.1273
130	P	H	-0.5051
131	L	H	0.0000
132	A	H	-0.6261
133	P	H	-0.2564
134	A	H	-0.1075
135	A	H	0.0487
142	T	H	-0.2698
143	A	H	-0.1798
144	A	H	0.0000
145	L	H	0.0000
146	G	H	0.0000
147	C	H	0.0000
148	L	H	0.0000
149	V	H	0.0000
150	K	H	0.0000
151	D	H	-0.4825
152	Y	H	0.0000
153	F	H	0.0000
154	P	H	0.0000
155	E	H	-0.5140
156	P	H	-0.6833
157	V	H	-0.7874
158	T	H	-0.7143
159	V	H	-0.4818
160	S	H	-0.4947
161	W	H	0.0000
162	N	H	-0.8866
163	S	H	-0.7537
164	G	H	-0.6205
165	A	H	-0.2936
166	L	H	-0.0015
167	T	H	-0.1961
168	S	H	-0.1960
169	G	H	-0.3324
170	V	H	0.1319
171	H	H	-0.4057
172	T	H	-0.2055
173	F	H	0.0000
174	P	H	-0.3811
175	A	H	0.1558
176	V	H	0.3354
177	L	H	0.9083
178	Q	H	0.1573
179	S	H	-0.1069
180	S	H	-0.2452
181	G	H	-0.0147
182	L	H	-0.0058
183	Y	H	0.2749
184	S	H	0.0000
185	L	H	0.0000
186	S	H	0.0000
187	S	H	0.0000
188	V	H	0.0000
189	V	H	0.0000
190	T	H	-0.1971
191	V	H	0.0000
192	P	H	-0.2855
193	S	H	-0.2123
194	S	H	-0.0874
195	S	H	0.2765
196	L	H	0.8603
197	G	H	0.0213
200	T	H	-0.3978
201	Y	H	-0.4487
202	I	H	-1.0465
203	C	H	0.0000
204	N	H	-1.6700
205	V	H	0.0000
206	N	H	-2.3218
207	H	H	0.0000
208	K	H	-2.8545
209	P	H	-1.6618
210	S	H	-2.0030
211	N	H	-2.7104
212	T	H	-2.2537
213	K	H	-2.8865
214	V	H	-1.7618
215	D	H	-2.6865
216	K	H	-2.2388
217	K	H	-2.2317
218	V	H	0.0000
219	E	H	-1.9136
1	S	L	-1.3717
2	D	L	-2.2012
3	I	L	-1.1616
4	Q	L	-2.1190
5	M	L	0.0000
6	T	L	-1.3960
7	Q	L	0.0000
8	S	L	-0.9222
9	P	L	-0.6282
10	S	L	-0.9594
11	S	L	-0.9074
12	L	L	-0.5213
13	S	L	-0.8938
14	A	L	0.0000
15	S	L	-0.6025
16	V	L	0.2107
17	G	L	-0.7294
18	D	L	-1.4716
19	R	L	-2.2013
20	V	L	0.0000
21	T	L	-0.5866
22	I	L	0.0000
23	T	L	-0.8323
24	C	L	0.0000
25	R	L	-2.4950
26	A	L	0.0000
27	S	L	-1.2471
28	Q	L	-0.5793
29	S	L	0.1376
30	V	L	1.6701
31	S	L	0.0000
32	S	L	0.1262
33	A	L	0.3478
34	V	L	0.0000
35	A	L	0.0000
36	W	L	0.0000
37	Y	L	0.0000
38	Q	L	0.0000
39	Q	L	0.0000
40	K	L	-1.6816
41	P	L	-1.5743
42	G	L	-1.6490
43	K	L	-2.5188
44	A	L	-1.4628
45	P	L	0.0000
46	K	L	-0.9825
47	L	L	0.0000
48	L	L	0.0000
49	I	L	0.0000
50	Y	L	0.4807
51	S	L	0.0716
52	A	L	0.0000
53	S	L	-0.3168
54	S	L	0.2916
55	L	L	0.5809
56	Y	L	0.4189
57	S	L	-0.0420
58	G	L	-0.3857
59	V	L	-0.1543
60	P	L	-0.3311
61	S	L	-0.4024
62	R	L	-0.7776
63	F	L	0.0000
64	S	L	-0.2456
65	G	L	-0.3687
66	S	L	-0.8748
67	R	L	-1.4970
68	S	L	-1.2196
69	G	L	-1.0573
70	T	L	-1.1534
71	D	L	-1.6997
72	F	L	0.0000
73	T	L	-0.7853
74	L	L	0.0000
75	T	L	-0.6054
76	I	L	0.0000
77	S	L	-1.3059
78	S	L	-1.1295
79	L	L	0.0000
80	Q	L	-0.9619
81	P	L	-1.1953
82	E	L	-1.9288
83	D	L	0.0000
84	F	L	-0.6778
85	A	L	0.0000
86	T	L	-1.0128
87	Y	L	0.0000
88	Y	L	0.0000
89	C	L	0.0000
90	Q	L	0.0000
91	Q	L	0.0000
92	Y	L	0.8973
93	I	L	0.0000
94	Y	L	1.7068
95	G	L	0.0000
96	L	L	0.8920
97	I	L	0.0000
98	T	L	-0.3722
99	F	L	0.0000
100	G	L	0.0000
101	Q	L	-1.8538
102	G	L	0.0000
103	T	L	0.0000
104	K	L	-1.8747
105	V	L	0.0000
106	E	L	-1.3317
107	I	L	-0.6858
108	K	L	-1.6070
109	R	L	-1.2987
110	T	L	-0.1657
111	V	L	0.3990
112	A	L	0.1809
113	A	L	-0.1228
114	P	L	0.0000
115	S	L	-0.2232
116	V	L	0.0000
117	F	L	-0.0335
118	I	L	0.0504
119	F	L	0.0000
120	P	L	-0.2420
121	P	L	-0.4484
122	S	L	-0.5420
126	A	L	-0.8870
127	K	L	-1.9207
128	S	L	-1.2779
129	G	L	-0.8833
130	T	L	-0.3456
131	A	L	-0.1176
132	S	L	0.1498
133	V	L	0.0000
134	V	L	0.0000
135	C	L	0.0000
136	L	L	0.0000
137	L	L	0.0000
138	N	L	-0.4450
139	N	L	-1.0488
140	F	L	0.0000
141	Y	L	-1.1285
142	P	L	-1.7412
143	R	L	-3.0957
144	E	L	-3.2163
145	A	L	-2.2495
146	K	L	-2.3019
147	V	L	-1.3404
148	Q	L	-1.3296
149	W	L	-0.3773
157	A	L	-0.0289
158	A	L	0.0390
159	A	L	0.2710
160	S	L	-0.5544
161	Q	L	-1.2608
162	E	L	-1.9519
163	S	L	-0.8503
164	V	L	-0.8457
165	T	L	-1.2327
166	E	L	-2.3358
167	Q	L	-1.9310
168	D	L	-1.9541
169	S	L	-1.8998
170	K	L	-2.2526
171	D	L	-1.7298
172	S	L	0.0000
173	T	L	0.0000
174	Y	L	0.0000
175	S	L	0.0000
176	L	L	0.0000
177	S	L	0.0000
178	S	L	0.0000
179	T	L	-0.3420
180	L	L	0.0560
181	T	L	0.6670
182	L	L	1.4655
187	Y	L	-0.2753
188	E	L	-2.4362
189	K	L	-3.0490
190	H	L	-2.7077
191	K	L	-2.5176
192	V	L	-1.4757
193	Y	L	-1.3081
194	A	L	-0.8114
195	C	L	0.0000
196	E	L	-1.1640
197	V	L	0.0000
198	T	L	-1.2231
199	H	L	0.0000
200	Q	L	-1.5297
201	G	L	-0.3788
202	L	L	-0.2519
203	S	L	-0.4807
204	S	L	-0.4408
205	P	L	-0.6234
206	V	L	-0.2171
207	T	L	-0.8959
208	K	L	-1.4476